4-ethyl-5-methyl-2-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 562814
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(N2CC(C(=O)N3CCCC3)NCC2)nc(c(cn1)C)CC
• Canonical SMILES: CCc1nc(ncc1C)N1CCNC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H25N5O/c1-3-13-12(2)10-18-16(19-13)21-9-6-17-14(11-21)15(22)20-7-4-5-8-20/h10,14,17H,3-9,11H2,1-2H3
• InChIKey: DVPOZIRLNYIKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-2-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-ethyl-5-methyl-2-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4-ethyl-5-methyl-2-[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.795654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4050861
• LogD (pH = 7.4): 1.1304305
• Log P: 1.382111
• 摩尔折射率: 87.0984 cm^3
• 极化性: 32.905113 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.21
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3